Abstract
We have performed the density functional theory (DFT) calculations within generalized gradient approximation (GGA) plus TS scheme to calculate the structural and electronic properties of CHNO compounds. Due to the insufficient description of intermolecular interactions within the GGA calculations, the GGA plus TS dispersion correction have been used to optimize the structural parameters. The calculated results based on the GGA + TS calculations are in agreement with the experimental data, indicating that the introduction of TS dispersion correction can effectively obtain the structural properties of CHNO compounds. The electronic properties of nineteen CHNO compounds including density of states, Mulliken charges, bond populations and band structures have been obtained and analyzed. According to these calculated data, the electron distributions and charge transfers have been investigated, which are conducive to clarify the chemical bonding characters and further help to future research of understanding the initial chemistry within the detonating energetic materials.
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